1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene

C11H9F3 — CID 123450988

IUPAC1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene
SMILESCc1ccc(C2(C(F)(F)F)C=C2)cc1
InChIInChI=1S/C11H9F3/c1-8-2-4-9(5-3-8)10(6-7-10)11(12,13)14/h2-7H,1H3
InChIKeyUFDCTVQAYDCJML-UHFFFAOYSA-N
MW198.19 g/mol
LogP3.36
Rot. Bonds1

About 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene

1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene (PubChem CID 123450988) has the molecular formula C11H9F3 and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene
PubChem CID123450988
Molecular FormulaC11H9F3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene
SMILESCc1ccc(C2(C(F)(F)F)C=C2)cc1
InChIInChI=1S/C11H9F3/c1-8-2-4-9(5-3-8)10(6-7-10)11(12,13)14/h2-7H,1H3
InChIKeyUFDCTVQAYDCJML-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene?
The IUPAC name of 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene (CID 123450988) is 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene.
What is the SMILES notation for 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene?
The canonical SMILES for 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene is Cc1ccc(C2(C(F)(F)F)C=C2)cc1.
What is the InChIKey of 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene?
The InChIKey is UFDCTVQAYDCJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3/c1-8-2-4-9(5-3-8)10(6-7-10)11(12,13)14/h2-7H,1H3.
What are the key properties of 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene?
1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene has a molecular weight of 198.19 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(trifluoromethyl)cycloprop-2-en-1-yl]benzene is sourced from PubChem (CID 123450988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).